6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one

C8H14O4 — CID 58363733

IUPAC6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)CC(CO)(CO)CO
InChIInChI=1S/C8H14O4/c1-2-7(12)3-8(4-9,5-10)6-11/h2,9-11H,1,3-6H2
InChIKeyRUTNKQJSVFNBAD-UHFFFAOYSA-N
MW174.20 g/mol
LogP-0.91
Rot. Bonds6

About 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one

6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one (PubChem CID 58363733) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one.

Molecular Properties

Compound Name6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
PubChem CID58363733
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
SMILESC=CC(=O)CC(CO)(CO)CO
InChIInChI=1S/C8H14O4/c1-2-7(12)3-8(4-9,5-10)6-11/h2,9-11H,1,3-6H2
InChIKeyRUTNKQJSVFNBAD-UHFFFAOYSA-N
XLogP-0.91
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The IUPAC name of 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one (CID 58363733) is 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one.
What is the SMILES notation for 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The canonical SMILES for 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one is C=CC(=O)CC(CO)(CO)CO.
What is the InChIKey of 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
The InChIKey is RUTNKQJSVFNBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-2-7(12)3-8(4-9,5-10)6-11/h2,9-11H,1,3-6H2.
What are the key properties of 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one?
6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one has a molecular weight of 174.20 g/mol, XLogP of -0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one is sourced from PubChem (CID 58363733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).